59949683

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

16

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

5

5

5

5

6

6

6

7

7

7

8

10

11

8

11

9

20

9

10

11

6

7

9

12

8

13

14

15

16

17

10

18

19

1

1

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

2

1

1

5

6

9

7

12

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

-1.7974

1.5108

1.8884

-2.7975

1.5998

0.4477

2.9422

-0.8904

1.6908

-1.578

-3.0164

1.3878

0.6841

0.3656

3.2087

3.7444

2.9059

-1.2349

-3.9145

1.5624

-0.0682

1.6864

1.1926

0.2317

-0.6292

-1.3127

-1.3276

-0.6491

0.8219

-0.4015

0.4558

-0.6478

-1.3552

-2.3544

-1.3377

-0.8095

-2.3629

-0.6649

0.9442

2.6211

1.4656

-0.9998

1.1829

-0.8991

-0.4122

0.3423

-0.1827

0.1311

0.0331

-1.0385

0.3774

-1.4891

1.4138

0.0053

0.8798

-0.7192

-0.5365

-2.0302

0.7299

-0.7069

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0392C27300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

10.7224

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.505

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 16443358589099568075

12423570 1 14172778893236392234

124424 183 17677044642714856394

12716758 59 14116977720359485843

12897270 3 15338558370006686057

12932741 1 17603872216847904107

12932764 1 17845942925943855737

14648413 74 17822584896591583004

15076042 46 13768191754140067815

15775835 57 18060144253576006297

16945 1 18339089180932251018

17357990 137 17130175068192450697

17834069 17 18192175851901739795

19973954 147 18187652430968675669

20645464 45 17386001818692546553

20653085 51 18408885114312294381

207724 885 18200319796915974534

21028194 46 18343304777459357323

21130352 189 18260547792763755108

230 275 18261382364775185377

23402539 116 15050875383458263441

23552423 10 17131837512863096375

23557571 272 14764341626704703363

369184 2 18272370897305878515

5084963 1 18410013260123191823

63268167 104 18343585131259582912

8030462 33 17917436466037170473

9939556 21 17846774109421424487

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

213.5

4.52

1.4

1.21

0.69

0.26

-0.14

0.03

0.14

-1.1

0.04

0.49

0.18

-0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

418.096

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

130.7

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

10

14

8

9

4

16

7

11

5

15

2

3

18

12

13

6

17

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.08

10 0.08

11 0.23

18 0.15

19 0.15

2 -0.65

20 0.5

3 -0.57

4 -0.57

5 0.06

6 0.18

8 -0.14

9 0.66

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 7 hydrophobe

3 2 3 9 anion

5 1 4 8 10 11 rings

11

1

1

0

0

0

0

0

1

1